3-[ethyl(prop-2-enoyl)amino]propanoic acid

C8H13NO3 — CID 61007274

IUPAC3-[ethyl(prop-2-enoyl)amino]propanoic acid
SMILESC=CC(=O)N(CC)CCC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-7(10)9(4-2)6-5-8(11)12/h3H,1,4-6H2,2H3,(H,11,12)
InChIKeyCZNHVFYUBIZIHF-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds5

About 3-[ethyl(prop-2-enoyl)amino]propanoic acid

3-[ethyl(prop-2-enoyl)amino]propanoic acid (PubChem CID 61007274) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-[ethyl(prop-2-enoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(prop-2-enoyl)amino]propanoic acid
PubChem CID61007274
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-[ethyl(prop-2-enoyl)amino]propanoic acid
SMILESC=CC(=O)N(CC)CCC(=O)O
InChIInChI=1S/C8H13NO3/c1-3-7(10)9(4-2)6-5-8(11)12/h3H,1,4-6H2,2H3,(H,11,12)
InChIKeyCZNHVFYUBIZIHF-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[ethyl(prop-2-enoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(prop-2-enoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl(prop-2-enoyl)amino]propanoic acid (CID 61007274) is 3-[ethyl(prop-2-enoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(prop-2-enoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(prop-2-enoyl)amino]propanoic acid is C=CC(=O)N(CC)CCC(=O)O.
What is the InChIKey of 3-[ethyl(prop-2-enoyl)amino]propanoic acid?
The InChIKey is CZNHVFYUBIZIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-3-7(10)9(4-2)6-5-8(11)12/h3H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 3-[ethyl(prop-2-enoyl)amino]propanoic acid?
3-[ethyl(prop-2-enoyl)amino]propanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(prop-2-enoyl)amino]propanoic acid is sourced from PubChem (CID 61007274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).